6-(4-bromophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]benzo[h]quinazolin-2-amine

C33H34BrN5O — CID 163900718

About 6-(4-bromophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]benzo[h]quinazolin-2-amine

6-(4-bromophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]benzo[h]quinazolin-2-amine (PubChem CID 163900718) has the molecular formula C33H34BrN5O and a molecular weight of 596.57 g/mol. Its IUPAC name is 6-(4-bromophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]benzo[h]quinazolin-2-amine.

Molecular Properties

• Compound Name: 6-(4-bromophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]benzo[h]quinazolin-2-amine
• PubChem CID: 163900718
• Molecular Formula: C33H34BrN5O
• Molecular Weight: 596.57 g/mol
• Exact Mass: 595.19
• IUPAC Name: 6-(4-bromophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]benzo[h]quinazolin-2-amine
• SMILES: COCCN1CCN(CCc2ccc(Nc3ncc4cc(-c5ccc(Br)cc5)c5ccccc5c4n3)cc2)CC1
• InChI: InChI=1S/C33H34BrN5O/c1-40-21-20-39-18-16-38(17-19-39)15-14-24-6-12-28(13-7-24)36-33-35-23-26-22-31(25-8-10-27(34)11-9-25)29-4-2-3-5-30(29)32(26)37-33/h2-13,22-23H,14-21H2,1H3,(H,35,36,37)
• InChIKey: QJPVJWVLZHKCKC-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.57
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]benzo[h]quinazolin-2-amine?

The IUPAC name of 6-(4-bromophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]benzo[h]quinazolin-2-amine (CID 163900718) is 6-(4-bromophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]benzo[h]quinazolin-2-amine.

What is the SMILES notation for 6-(4-bromophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]benzo[h]quinazolin-2-amine?

The canonical SMILES for 6-(4-bromophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]benzo[h]quinazolin-2-amine is COCCN1CCN(CCc2ccc(Nc3ncc4cc(-c5ccc(Br)cc5)c5ccccc5c4n3)cc2)CC1.

What is the InChIKey of 6-(4-bromophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]benzo[h]quinazolin-2-amine?

The InChIKey is QJPVJWVLZHKCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34BrN5O/c1-40-21-20-39-18-16-38(17-19-39)15-14-24-6-12-28(13-7-24)36-33-35-23-26-22-31(25-8-10-27(34)11-9-25)29-4-2-3-5-30(29)32(26)37-33/h2-13,22-23H,14-21H2,1H3,(H,35,36,37).

What are the key properties of 6-(4-bromophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]benzo[h]quinazolin-2-amine?

6-(4-bromophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]benzo[h]quinazolin-2-amine has a molecular weight of 596.57 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]benzo[h]quinazolin-2-amine is sourced from PubChem (CID 163900718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).